data_9QF # _chem_comp.id 9QF _chem_comp.name "[(2~{R},3~{S},4~{S})-5-[(4~{a}~{S})-4~{a}-(dioxidanyl)-7,8-dimethyl-2,4-bis(oxidanylidene)-5~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H23 N4 O11 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-21 _chem_comp.pdbx_modified_date 2019-06-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 490.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9QF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6A4H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 9QF CAA C1 C 0 1 N N N 27.985 -8.729 29.474 -4.156 4.962 -1.085 CAA 9QF 1 9QF CAB C2 C 0 1 Y N N 28.048 -8.786 28.084 -3.532 3.667 -0.631 CAB 9QF 2 9QF CAC C3 C 0 1 Y N N 29.284 -8.792 27.453 -4.075 2.460 -1.034 CAC 9QF 3 9QF CAD C4 C 0 1 Y N N 29.349 -8.850 26.064 -3.499 1.275 -0.614 CAD 9QF 4 9QF CAE C5 C 0 1 Y N N 28.190 -8.867 25.283 -2.365 1.292 0.200 CAE 9QF 5 9QF CAF C6 C 0 1 Y N N 26.961 -8.896 25.933 -1.832 2.507 0.604 CAF 9QF 6 9QF CAG C7 C 0 1 Y N N 26.885 -8.837 27.319 -2.414 3.689 0.184 CAG 9QF 7 9QF CAH C8 C 0 1 N N N 25.634 -8.832 27.927 -1.834 5.008 0.625 CAH 9QF 8 9QF CAJ C9 C 0 1 N N N 29.448 -8.966 23.302 -2.397 -1.087 0.377 CAJ 9QF 9 9QF CAL C10 C 0 1 N N N 30.726 -9.065 21.242 -2.293 -3.392 0.181 CAL 9QF 10 9QF CAO C11 C 0 1 N N N 31.806 -8.761 23.386 -4.240 -2.389 -0.632 CAO 9QF 11 9QF CAQ C12 C 0 1 N N S 30.582 -8.577 24.010 -3.841 -1.074 -0.041 CAQ 9QF 12 9QF CAS C13 C 0 1 N N N 27.008 -9.138 23.125 -0.444 0.105 1.231 CAS 9QF 13 9QF CAT C14 C 0 1 N N S 26.643 -10.595 22.839 0.644 0.006 0.161 CAT 9QF 14 9QF CAU C15 C 0 1 N N S 25.275 -10.688 22.123 2.020 0.022 0.830 CAU 9QF 15 9QF CAV C16 C 0 1 N N R 24.120 -10.234 23.005 3.109 -0.077 -0.241 CAV 9QF 16 9QF CAW C17 C 0 1 N N N 22.893 -11.020 22.538 4.485 -0.061 0.428 CAW 9QF 17 9QF NAI N1 N 0 1 N N N 28.256 -8.964 23.931 -1.762 0.090 0.591 NAI 9QF 18 9QF NAK N2 N 0 1 N N N 29.494 -9.105 21.905 -1.755 -2.216 0.522 NAK 9QF 19 9QF NAN N3 N 0 1 N N N 31.889 -8.895 21.994 -3.467 -3.475 -0.467 NAN 9QF 20 9QF NAR N4 N 0 1 N N N 30.588 -8.865 25.439 -4.053 0.035 -0.978 NAR 9QF 21 9QF OAM O1 O 0 1 N N N 30.795 -9.207 20.020 -1.702 -4.417 0.466 OAM 9QF 22 9QF OAP O2 O 0 1 N N N 32.838 -8.566 24.029 -5.270 -2.476 -1.266 OAP 9QF 23 9QF OAX O3 O 0 1 N N N 21.798 -10.649 23.343 5.502 -0.036 -0.576 OAX 9QF 24 9QF OAZ O4 O 0 1 N N N 21.116 -13.055 24.144 7.402 -1.160 0.647 OAZ 9QF 25 9QF OBA O5 O 0 1 N N N 22.237 -11.423 25.802 7.925 -0.121 -1.593 OBA 9QF 26 9QF OBB O6 O 0 1 N N N 19.842 -10.965 24.882 7.439 1.361 0.524 OBB 9QF 27 9QF OBC O7 O 0 1 N N N 24.383 -10.507 24.388 2.948 -1.294 -0.972 OBC 9QF 28 9QF OBD O8 O 0 1 N N N 25.242 -9.877 20.941 2.180 1.239 1.561 OBD 9QF 29 9QF OBE O9 O 0 1 N N N 27.637 -11.166 21.997 0.484 -1.211 -0.570 OBE 9QF 30 9QF OBF O10 O 0 1 N N N 30.434 -7.140 23.985 -4.648 -0.827 1.113 OBF 9QF 31 9QF OBG O11 O 0 1 N N N 31.481 -6.198 24.432 -6.093 -0.905 0.859 OBG 9QF 32 9QF PAY P1 P 0 1 N N N 21.253 -11.617 24.507 7.074 -0.014 -0.230 PAY 9QF 33 9QF H1 H1 H 0 1 N N N 27.985 -9.750 29.884 -4.915 5.271 -0.367 H1 9QF 34 9QF H2 H2 H 0 1 N N N 28.857 -8.179 29.858 -3.387 5.731 -1.155 H2 9QF 35 9QF H3 H3 H 0 1 N N N 27.063 -8.212 29.778 -4.617 4.819 -2.062 H3 9QF 36 9QF H4 H4 H 0 1 N N N 30.191 -8.752 28.037 -4.945 2.443 -1.673 H4 9QF 37 9QF H5 H5 H 0 1 N N N 26.053 -8.965 25.352 -0.962 2.531 1.243 H5 9QF 38 9QF H6 H6 H 0 1 N N N 25.321 -9.866 28.132 -1.083 5.333 -0.095 H6 9QF 39 9QF H7 H7 H 0 1 N N N 25.688 -8.272 28.872 -2.628 5.752 0.683 H7 9QF 40 9QF H8 H8 H 0 1 N N N 24.903 -8.354 27.258 -1.373 4.892 1.605 H8 9QF 41 9QF H9 H9 H 0 1 N N N 27.144 -8.622 22.163 -0.362 -0.742 1.913 H9 9QF 42 9QF H10 H10 H 0 1 N N N 26.175 -8.676 23.675 -0.322 1.034 1.789 H10 9QF 43 9QF H11 H11 H 0 1 N N N 26.583 -11.143 23.791 0.562 0.853 -0.521 H11 9QF 44 9QF H12 H12 H 0 1 N N N 25.106 -11.740 21.849 2.103 -0.825 1.511 H12 9QF 45 9QF H13 H13 H 0 1 N N N 23.943 -9.160 22.849 3.026 0.770 -0.923 H13 9QF 46 9QF H14 H14 H 0 1 N N N 22.678 -10.783 21.485 4.573 0.825 1.057 H14 9QF 47 9QF H15 H15 H 0 1 N N N 23.081 -12.099 22.640 4.601 -0.955 1.041 H15 9QF 48 9QF H16 H16 H 0 1 N N N 32.780 -8.869 21.540 -3.760 -4.330 -0.820 H16 9QF 49 9QF H17 H17 H 0 1 N N N 30.985 -9.774 25.567 -4.546 -0.082 -1.805 H17 9QF 50 9QF H18 H18 H 0 1 N N N 22.548 -12.272 26.094 8.882 -0.113 -1.461 H18 9QF 51 9QF H19 H19 H 0 1 N N N 19.159 -11.621 24.805 7.249 2.156 0.006 H19 9QF 52 9QF H20 H20 H 0 1 N N N 23.648 -10.214 24.914 3.010 -2.091 -0.428 H20 9QF 53 9QF H21 H21 H 0 1 N N N 24.391 -9.956 20.526 2.118 2.036 1.016 H21 9QF 54 9QF H22 H22 H 0 1 N N N 28.483 -11.115 22.426 0.546 -2.008 -0.026 H22 9QF 55 9QF H23 H23 H 0 1 N N N 32.319 -6.645 24.461 -6.639 -0.738 1.640 H23 9QF 56 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 9QF OAM CAL DOUB N N 1 9QF OBD CAU SING N N 2 9QF CAL NAK SING N N 3 9QF CAL NAN SING N N 4 9QF NAK CAJ DOUB N N 5 9QF NAN CAO SING N N 6 9QF OBE CAT SING N N 7 9QF CAU CAT SING N N 8 9QF CAU CAV SING N N 9 9QF CAW CAV SING N N 10 9QF CAW OAX SING N N 11 9QF CAT CAS SING N N 12 9QF CAV OBC SING N N 13 9QF CAS NAI SING N N 14 9QF CAJ NAI SING N N 15 9QF CAJ CAQ SING N N 16 9QF OAX PAY SING N N 17 9QF CAO CAQ SING N N 18 9QF CAO OAP DOUB N N 19 9QF NAI CAE SING N N 20 9QF OBF CAQ SING N N 21 9QF OBF OBG SING N N 22 9QF CAQ NAR SING N N 23 9QF OAZ PAY DOUB N N 24 9QF PAY OBB SING N N 25 9QF PAY OBA SING N N 26 9QF CAE CAF SING Y N 27 9QF CAE CAD DOUB Y N 28 9QF NAR CAD SING N N 29 9QF CAF CAG DOUB Y N 30 9QF CAD CAC SING Y N 31 9QF CAG CAH SING N N 32 9QF CAG CAB SING Y N 33 9QF CAC CAB DOUB Y N 34 9QF CAB CAA SING N N 35 9QF CAA H1 SING N N 36 9QF CAA H2 SING N N 37 9QF CAA H3 SING N N 38 9QF CAC H4 SING N N 39 9QF CAF H5 SING N N 40 9QF CAH H6 SING N N 41 9QF CAH H7 SING N N 42 9QF CAH H8 SING N N 43 9QF CAS H9 SING N N 44 9QF CAS H10 SING N N 45 9QF CAT H11 SING N N 46 9QF CAU H12 SING N N 47 9QF CAV H13 SING N N 48 9QF CAW H14 SING N N 49 9QF CAW H15 SING N N 50 9QF NAN H16 SING N N 51 9QF NAR H17 SING N N 52 9QF OBA H18 SING N N 53 9QF OBB H19 SING N N 54 9QF OBC H20 SING N N 55 9QF OBD H21 SING N N 56 9QF OBE H22 SING N N 57 9QF OBG H23 SING N N 58 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 9QF InChI InChI 1.03 "InChI=1S/C17H23N4O11P/c1-7-3-9-10(4-8(7)2)21(5-11(22)13(24)12(23)6-31-33(28,29)30)14-17(20-9,32-27)15(25)19-16(26)18-14/h3-4,11-13,20,22-24,27H,5-6H2,1-2H3,(H,19,25,26)(H2,28,29,30)/t11-,12+,13-,17-/m0/s1" 9QF InChIKey InChI 1.03 KKMHTMMJMLLLOT-LKQDWFRTSA-N 9QF SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N[C@@]3(OO)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C" 9QF SMILES CACTVS 3.385 "Cc1cc2N[C]3(OO)C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C" 9QF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)OO)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O" 9QF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)OO)CC(C(C(COP(=O)(O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id 9QF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{S},4~{S})-5-[(4~{a}~{S})-4~{a}-(dioxidanyl)-7,8-dimethyl-2,4-bis(oxidanylidene)-5~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9QF "Create component" 2018-06-21 PDBJ 9QF "Modify linking type" 2018-08-30 RCSB 9QF "Modify linking type" 2018-09-11 RCSB 9QF "Initial release" 2019-06-19 RCSB ##